CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195148 (2537833)

Formula C₂₈H₂₆N₂O₄S

MW 486.58

InChIKey RRJQMPOYIDRSNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.39

logP 6.5727

PSA 113.91

MR 140.128

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.3329

PM7_Total_Energy_ev -5517.60567

PM7_Electronic_Energy_ev -53742.5297

PM7_Dipole_Debye 7.43368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 434.37

PM7_COSMO_Volue_cubic_ang 613.66

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.103715209244222

OPENEYE_Name 4-allyl-2-(3-allyl-4-hydroxy-phenyl)-6-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenol

SMILES c1cc(cc(c1)OC)c2nnc(o2)SCc3cc(cc(c3O)c4ccc(c(c4)CC=C)O)CC=C

Canonical_SMILES C=CCc1cc(CSc2nnc(o2)c2cccc(c2)OC)c(c(c1)c1ccc(c(c1)CC=C)O)O

InChI 1/C28H26N2O4S/c1-4-7-18-13-22(26(32)24(14-18)19-11-12-25(31)20(15-19)8-5-2)17-35-28-30-29-27(34-28)21-9-6-10-23(16-21)33-3/h4-6,9-16,31-32H,1-2,7-8,17H2,3H3

InChI_3D 1S/C28H26N2O4S/c1-4-7-18-13-22(26(32)24(14-18)19-11-12-25(31)20(15-19)8-5-2)17-35-28-30-29-27(34-28)21-9-6-10-23(16-21)33-3/h4-6,9-16,31-32H,1-2,7-8,17H2,3H3

AuxInfo 1/0/N:21,22,25,23,24,1,26,27,2,4,3,5,9,7,6,8,28,13,10,14,11,15,16,12,17,18,19,20,29,30,32,33,34,31,35/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s3d6;s2d8;d7s10;s7d9;s6;s9;d4s8;s5d14;s12d15;s11;;;;d21;d22;;s13s23;s14s24;s15;d19;d20s29;s19s20;s17;s18;s16s25;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/rC:2.6475,-.0579,0;1.6947,-.3614,0;-7.4425,-1.7696,0;2.8593,.9248,0;-8.4005,-1.4651,0;-6.9168,-.1162,0;-5.5403,-2.3792,0;1.1633,1.2903,0;-3.8444,-2.0128,0;-6.7056,-1.0937,0;.9515,.3077,0;-5.7526,-1.3967,0;-4.5873,-2.6823,0;-7.8748,.1884,0;-4.0567,-1.0302,0;2.1183,1.6038,0;-8.6215,-.4845,0;-5.0119,-.7172,0;;-1.6198,0,0;-4.9058,-5.3088,0;-7.5563,2.8149,0;-4.1649,-4.6372,0;-8.2972,2.1433,0;3.2809,2.8877,0;-4.3761,-3.6597,0;-8.086,1.1658,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;-9.5745,-.1815,0;-5.2231,.2602,0;2.329,2.5814,0;-2.571,.3086,0;3.0177,-.394,0;1.5893,-.8502,0;-7.3348,-2.2579,0;3.3358,1.0765,0;-8.7689,-1.8031,0;-6.5469,.2202,0;-5.9102,-2.7156,0;.7917,1.6248,0;-3.3686,-2.1664,0;-4.8002,-5.7975,0;-5.3818,-5.1559,0;-7.6619,3.3036,0;-7.0802,2.662,0;-3.6888,-4.7901,0;-8.7732,2.2962,0;3.4341,2.4117,0;3.1278,3.3637,0;3.7569,3.0408,0;-3.8874,-3.5541,0;-4.8648,-3.7653,0;-8.5747,1.0602,0;-7.5973,1.2714,0;-3.6486,.0106,0;-2.9791,-.7322,0;-9.9439,-.5184,0;-4.8526,.596,0;

Duplicates CHEMBL5195148

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195148.sdf

Formula	C₂₈H₂₆N₂O₄S
MW	486.58
InChIKey	RRJQMPOYIDRSNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.39
logP	6.5727
PSA	113.91
MR	140.128
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.3329
PM7_Total_Energy_ev	-5517.60567
PM7_Electronic_Energy_ev	-53742.5297
PM7_Dipole_Debye	7.43368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	434.37
PM7_COSMO_Volue_cubic_ang	613.66
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.103715209244222
OPENEYE_Name	4-allyl-2-(3-allyl-4-hydroxy-phenyl)-6-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenol
SMILES	c1cc(cc(c1)OC)c2nnc(o2)SCc3cc(cc(c3O)c4ccc(c(c4)CC=C)O)CC=C
Canonical_SMILES	C=CCc1cc(CSc2nnc(o2)c2cccc(c2)OC)c(c(c1)c1ccc(c(c1)CC=C)O)O
InChI	1/C28H26N2O4S/c1-4-7-18-13-22(26(32)24(14-18)19-11-12-25(31)20(15-19)8-5-2)17-35-28-30-29-27(34-28)21-9-6-10-23(16-21)33-3/h4-6,9-16,31-32H,1-2,7-8,17H2,3H3
InChI_3D	1S/C28H26N2O4S/c1-4-7-18-13-22(26(32)24(14-18)19-11-12-25(31)20(15-19)8-5-2)17-35-28-30-29-27(34-28)21-9-6-10-23(16-21)33-3/h4-6,9-16,31-32H,1-2,7-8,17H2,3H3
AuxInfo	1/0/N:21,22,25,23,24,1,26,27,2,4,3,5,9,7,6,8,28,13,10,14,11,15,16,12,17,18,19,20,29,30,32,33,34,31,35/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s3d6;s2d8;d7s10;s7d9;s6;s9;d4s8;s5d14;s12d15;s11;;;;d21;d22;;s13s23;s14s24;s15;d19;d20s29;s19s20;s17;s18;s16s25;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/rC:2.6475,-.0579,0;1.6947,-.3614,0;-7.4425,-1.7696,0;2.8593,.9248,0;-8.4005,-1.4651,0;-6.9168,-.1162,0;-5.5403,-2.3792,0;1.1633,1.2903,0;-3.8444,-2.0128,0;-6.7056,-1.0937,0;.9515,.3077,0;-5.7526,-1.3967,0;-4.5873,-2.6823,0;-7.8748,.1884,0;-4.0567,-1.0302,0;2.1183,1.6038,0;-8.6215,-.4845,0;-5.0119,-.7172,0;;-1.6198,0,0;-4.9058,-5.3088,0;-7.5563,2.8149,0;-4.1649,-4.6372,0;-8.2972,2.1433,0;3.2809,2.8877,0;-4.3761,-3.6597,0;-8.086,1.1658,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;-9.5745,-.1815,0;-5.2231,.2602,0;2.329,2.5814,0;-2.571,.3086,0;3.0177,-.394,0;1.5893,-.8502,0;-7.3348,-2.2579,0;3.3358,1.0765,0;-8.7689,-1.8031,0;-6.5469,.2202,0;-5.9102,-2.7156,0;.7917,1.6248,0;-3.3686,-2.1664,0;-4.8002,-5.7975,0;-5.3818,-5.1559,0;-7.6619,3.3036,0;-7.0802,2.662,0;-3.6888,-4.7901,0;-8.7732,2.2962,0;3.4341,2.4117,0;3.1278,3.3637,0;3.7569,3.0408,0;-3.8874,-3.5541,0;-4.8648,-3.7653,0;-8.5747,1.0602,0;-7.5973,1.2714,0;-3.6486,.0106,0;-2.9791,-.7322,0;-9.9439,-.5184,0;-4.8526,.596,0;
Duplicates	CHEMBL5195148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195148.sdf